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标题: 求助：错误代码l502（error in input density） [打印本页]

作者
Author: 行走的影子 时间: 2023-1-1 21:30
标题: 求助：错误代码l502（error in input density）
input文件详见附件。
output最后几行如下，显示 Input densites are not normalized. 请问怎么解决这个error呢？
NAtoms= 96 NBasis=  1208 NBsUse=  1179 ICharg=    1 Multip=    1 NE= 360 Len12L=8 Len4L=8 IOpCl= 0 ICGU= -1
GAUSSIAN SCALARS                   NI= 1 NR= 1 NTot=    1 LenBuf= 2 NRI=1 N= 1000
NPA CHARGES                      NI= 0 NR= 1 NTot=    96 LenBuf= 2048 NRI=1 N=    96
Recovered energy= -2099.02008968    dipole=    -4.975588709650    -0.035002859932    0.688811090009
CPIOFr:  IOpCl= 0 IRwI=-1 IRwCP=  731 ICalc= -1 LCPTot=    2248296 Len1MO=    5828520 IndFrg=    2248296
CPIOFr:  IOpCl= 0 IRwI=-1 IRwCP=  731 ICalc=  0 LCPTot=    2248296 Len1MO=    5828520 IndFrg=    8076816
NEDA: doing calculation for fragment 1 using the basis set of the full-system, NewBq=T
Basis read from rwf:  (6D, 7F)
There are  1208 symmetry adapted cartesian basis functions of A symmetry.
There are  1208 symmetry adapted basis functions of A symmetry.
  1208 basis functions,  1972 primitive gaussians,  1208 cartesian basis functions
160 alpha electrons    160 beta electrons
   nuclear repulsion energy    5636.2401820143 Hartrees.
NAtoms= 96 NActive= 96 NUniq= 96 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Nuclear repulsion after empirical dispersion term =    5636.1312040339 Hartrees.
One-electron integrals computed using PRISM.
NBasis=  1208 RedAO= T EigKep=  1.01D-06  NBF=  1208
NBsUse=  1179 1.00D-06 EigRej=  8.84D-07 NBFU=  1179
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Error in input density:  TNEA= 360.0000 NAE= 160 TNEB= 360.0000 NBE= 160.
Input densites are not normalized.
Error termination via Lnk1e in /opt/software/gaussian/g16.b01/l502.exe at Sun Jan  1 04:02:07 2023.
Job cpu time:    0 days  6 hours 42 minutes 45.6 seconds.
Elapsed time:    0 days  0 hours 52 minutes 12.1 seconds.
File lengths (MBytes):  RWF= 758 Int=    0 D2E=    0 Chk=    34 Scr=    1

作者
Author: sobereva 时间: 2023-1-1 22:56
去掉NEDA相关设置再试

另外，这种体系用非主流的NEDA没什么好处，主流的SAPT等方法更适合

作者
Author: 行走的影子 时间: 2023-1-2 12:52

sobereva 发表于 2023-1-1 22:56
去掉NEDA相关设置再试

另外，这种体系用非主流的NEDA没什么好处，主流的SAPT等方法更适合

好的，我试一下，谢谢老师。

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